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Geometry for C6H12 ((1r,3r)-1,3-dimethylcyclobutane) 1A' CS

1910171554
InChI=1S/C6H12/c1-5-3-6(2)4-5/h5-6H,3-4H2,1-2H3/t5-,6- INChIKey=WKHRDGKOKYBNDZ-IZLXSQMJSA-N

PBEPBE/cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.2507 0.0812 1.0871   -0.0005 1.0871 0.2635
C2 0.2507 0.0812 -1.0871   -0.0005 -1.0871 0.2635
C3 -0.6601 0.7266 0.0000   0.8955 0.0000 -0.4024
C4 0.8457 -0.8676 0.0000   -1.0871 0.0000 0.5351
C5 -0.8422 2.2408 0.0000   2.3915 0.0000 -0.1061
C6 0.2507 -2.2769 0.0000   -2.2424 0.0000 -0.4675
H7 1.0027 0.8021 1.4668   0.4518 1.4668 1.2019
H8 -0.2471 -0.3965 1.9553   -0.3003 1.9553 -0.3578
H9 1.0027 0.8021 -1.4668   0.4518 -1.4668 1.2019
H10 -0.2471 -0.3965 -1.9553   -0.3003 -1.9553 -0.3578
H11 -1.6557 0.2368 0.0000   0.7384 0.0000 -1.5008
H12 1.9523 -0.9371 0.0000   -1.4961 0.0000 1.5656
H13 0.1401 2.7577 0.0000   2.5784 0.0000 0.9880
H14 -0.8588 -2.2485 0.0000   -1.8716 0.0000 -1.5135
H15 -1.4023 2.5798 -0.8957   2.8875 -0.8957 -0.5336
H16 -1.4023 2.5798 0.8957   2.8875 0.8957 -0.5336
H17 0.5718 -2.8456 -0.8966   -2.8827 -0.8966 -0.3384
H18 0.5718 -2.8456 0.8966   -2.8827 0.8966 -0.3384
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18
C1 2.1742 1.5582 1.5608 2.6534 2.5965 1.1088 1.1089 2.7582 3.1196 2.2001 2.2614 2.8910 2.8000 3.5927 3.0021 3.5502 2.9505
C2 2.1742 1.5582 1.5608 2.6534 2.5965 2.7582 3.1196 1.1088 1.1089 2.2001 2.2614 2.8910 2.8000 3.0021 3.5927 2.9505 3.5502
C3 1.5582 1.5582 2.1930 1.5251 3.1385 2.2186 2.2924 2.2186 2.2924 1.1096 3.0971 2.1830 2.9818 2.1881 2.1881 3.8836 3.8836
C4 1.5608 1.5608 2.1930 3.5372 1.5297 2.2281 2.2890 2.2281 2.2890 2.7344 1.1087 3.6933 2.1937 4.2120 4.2120 2.1889 2.1889
C5 2.6534 2.6534 1.5251 3.5372 4.6480 2.7614 3.3366 2.7614 3.3366 2.1628 4.2318 1.1099 4.4894 1.1095 1.1095 5.3549 5.3549
C6 2.5965 2.5965 3.1385 1.5297 4.6480 3.4924 2.7581 3.4924 2.7581 3.1548 2.1658 5.0357 1.1098 5.2079 5.2079 1.1093 1.1093
H7 1.1088 2.7582 2.2186 2.2281 2.7614 3.4924 1.7992 2.9336 3.8353 3.0884 2.4653 2.5923 3.8630 3.8113 3.0448 4.3677 3.7171
H8 1.1089 3.1196 2.2924 2.2890 3.3366 2.7581 1.7992 3.8353 3.9106 2.4917 2.9921 3.7312 2.7618 4.2804 3.3639 3.8474 2.7911
H9 2.7582 1.1088 2.2186 2.2281 2.7614 3.4924 2.9336 3.8353 1.7992 3.0884 2.4653 2.5923 3.8630 3.0448 3.8113 3.7171 4.3677
H10 3.1196 1.1089 2.2924 2.2890 3.3366 2.7581 3.8353 3.9106 1.7992 2.4917 2.9921 3.7312 2.7618 3.3639 4.2804 2.7911 3.8474
H11 2.2001 2.2001 1.1096 2.7344 2.1628 3.1548 3.0884 2.4917 3.0884 2.4917 3.7941 3.0951 2.6100 2.5212 2.5212 3.9073 3.9073
H12 2.2614 2.2614 3.0971 1.1087 4.2318 2.1658 2.4653 2.9921 2.4653 2.9921 3.7941 4.1152 3.1019 4.9421 4.9421 2.5203 2.5203
H13 2.8910 2.8910 2.1830 3.6933 1.1099 5.0357 2.5923 3.7312 2.5923 3.7312 3.0951 4.1152 5.1049 1.7925 1.7925 5.6910 5.6910
H14 2.8000 2.8000 2.9818 2.1937 4.4894 1.1098 3.8630 2.7618 3.8630 2.7618 2.6100 3.1019 5.1049 4.9408 4.9408 1.7908 1.7908
H15 3.5927 3.0021 2.1881 4.2120 1.1095 5.2079 3.8113 4.2804 3.0448 3.3639 2.5212 4.9421 1.7925 4.9408 1.7915 5.7735 6.0453
H16 3.0021 3.5927 2.1881 4.2120 1.1095 5.2079 3.0448 3.3639 3.8113 4.2804 2.5212 4.9421 1.7925 4.9408 1.7915 6.0453 5.7735
H17 3.5502 2.9505 3.8836 2.1889 5.3549 1.1093 4.3677 3.8474 3.7171 2.7911 3.9073 2.5203 5.6910 1.7908 5.7735 6.0453 1.7932
H18 2.9505 3.5502 3.8836 2.1889 5.3549 1.1093 3.7171 2.7911 4.3677 3.8474 3.9073 2.5203 5.6910 1.7908 6.0453 5.7735 1.7932
Maximum atom distance is 6.0453Å between atoms H15 and H18.
picture of (1r,3r)-1,3-dimethylcyclobutane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 C2 88.480 C1 C3 C5 118.755
C1 C4 C2 88.294 C1 C4 C6 114.314
C2 C3 C5 118.755 C2 C4 C6 114.314
C3 C1 C4 89.354 C3 C2 C4 89.354
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H11 109.976 C1 C4 H12 114.742
C2 C3 H11 109.976 C2 C4 H12 114.742
C3 C1 H7 111.470 C3 C1 H8 117.534
C3 C2 H9 111.470 C3 C2 H10 117.534
C3 C5 H13 110.895 C3 C5 H15 111.325
C3 C5 H16 111.325 C4 C1 H7 112.037
C4 C1 H8 117.041 C4 C2 H9 112.037
C4 C2 H10 117.041 C4 C6 H14 111.428
C4 C6 H17 111.083 C4 C6 H18 111.083
C5 C3 H11 109.338 C6 C4 H12 109.302
H7 C1 H8 108.443 H9 C2 H10 108.443
H13 C5 H15 107.727 H13 C5 H16 107.727
H14 C6 H17 107.609 H14 C6 H18 107.609
H15 C5 H16 107.670 H17 C6 H18 107.853

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.